| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total energy |
-9.550195942000001e+01 |
-9.550195915000000e+01 |
1.850000000000000e-06 |
-2.700000010236181e-07 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.691807490000000e+00 |
3.691806580000000e+00 |
2.050000000000000e-06 |
9.100000002426611e-07 |
PASS |
| Hartree energy |
1.645947735000000e+01 |
1.645947641000000e+01 |
2.160000000000000e-06 |
9.399999996162478e-07 |
PASS |
| Exchange energy |
-1.646773462000000e+01 |
-1.646773470000000e+01 |
1.190000000000000e-06 |
7.999999951380232e-08 |
PASS |
| Correlation energy |
-1.849676880000000e+00 |
-1.849676800000000e+00 |
9.250000000000000e-07 |
-8.000000017993614e-08 |
PASS |
| Kinetic energy |
1.009921234100000e+02 |
1.009921218700000e+02 |
2.930000000000000e-06 |
1.539999999522479e-06 |
PASS |
| External energy |
-1.048625886200000e+02 |
-1.048625862800000e+02 |
4.380000000000000e-06 |
-2.339999994660502e-06 |
PASS |
| Hubbard energy |
1.827931100000000e-01 |
1.827931000000000e-01 |
9.140000000000000e-08 |
1.000000002249202e-08 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-3.203550000000000e-01 |
-3.203580000000000e-01 |
1.600000000000000e-05 |
2.999999999975245e-06 |
PASS |
| Eigenvalue 8 |
5.405700000000000e-02 |
5.404800000000000e-02 |
5.610000000000000e-05 |
9.000000000002062e-06 |
PASS |
| Eigenvalue 16 |
1.274660000000000e-01 |
1.274740000000000e-01 |
2.530000000000000e-05 |
-8.000000000008001e-06 |
PASS |
| Eigenvalue 17 |
1.941930000000000e-01 |
1.941910000000000e-01 |
1.210000000000000e-05 |
2.000000000002000e-06 |
PASS |
| Total Magnetic Moment x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
2.850612000000000e+00 |
2.850612000000000e+00 |
1.430000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.850613000000000e+00 |
-2.850612000000000e+00 |
1.430000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.200000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.200000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
-1.642215100000000e-01 |
-1.642220000000000e-01 |
8.209999999999999e-06 |
4.900000000196414e-07 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.311368800000000e-01 |
-4.311370800000000e-01 |
4.200000000000000e-06 |
2.000000000057511e-07 |
PASS |
| Force 1 (x) |
-4.400786010000000e-13 |
6.044312350000000e-13 |
6.620000000000000e-12 |
-1.044509836000000e-12 |
PASS |
| Force 1 (y) |
-4.404832610000000e-13 |
6.027895000000000e-13 |
6.620000000000000e-12 |
-1.043272761000000e-12 |
PASS |
| Force 1 (z) |
3.826765810000000e-12 |
1.280813500000000e-13 |
1.170000000000000e-10 |
3.698684460000000e-12 |
PASS |
| Force 2 (x) |
-4.333865400000000e-13 |
6.026180899999999e-13 |
6.620000000000000e-12 |
-1.036004630000000e-12 |
PASS |
| Force 2 (y) |
-4.335041000000000e-13 |
6.048425450000000e-13 |
6.620000000000000e-12 |
-1.038346645000000e-12 |
PASS |
| Force 2 (z) |
3.823988530000000e-12 |
1.401213000000000e-13 |
1.170000000000000e-10 |
3.683867230000000e-12 |
PASS |
| Force 3 (x) |
6.477157420000000e-08 |
1.229849220000000e-07 |
2.120000000000000e-07 |
-5.821334779999999e-08 |
PASS |
| Force 3 (y) |
6.477157310000000e-08 |
1.229849210000000e-07 |
2.120000000000000e-07 |
-5.821334789999999e-08 |
PASS |
| Force 3 (z) |
-6.475162980000000e-08 |
-1.229675720000000e-07 |
2.120000000000000e-07 |
5.821594220000000e-08 |
PASS |
| Force 4 (x) |
-6.477070080000000e-08 |
-1.229870900000000e-07 |
2.120000000000000e-07 |
5.821638919999999e-08 |
PASS |
| Force 4 (y) |
-6.477069910000001e-08 |
-1.229870900000000e-07 |
2.120000000000000e-07 |
5.821639089999999e-08 |
PASS |
| Force 4 (z) |
6.474397900000000e-08 |
1.229815050000000e-07 |
2.120000000000000e-07 |
-5.823752599999998e-08 |
PASS |